5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde

C35H30N8O4 — CID 171103174

About 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde

5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde (PubChem CID 171103174) has the molecular formula C35H30N8O4 and a molecular weight of 626.68 g/mol. Its IUPAC name is 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde
• PubChem CID: 171103174
• Molecular Formula: C35H30N8O4
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.24
• IUPAC Name: 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde
• SMILES: Nc1ncccc1-c1nc2ccc(-c3cccc(=O)[nH]3)nc2n1-c1ccc(CN2CCN(C(=O)c3ccc(O)c(C=O)c3)CC2)cc1
• InChI: InChI=1S/C35H30N8O4/c36-32-26(3-2-14-37-32)33-40-29-12-11-28(27-4-1-5-31(46)38-27)39-34(29)43(33)25-9-6-22(7-10-25)20-41-15-17-42(18-16-41)35(47)23-8-13-30(45)24(19-23)21-44/h1-14,19,21,45H,15-18,20H2,(H2,36,37)(H,38,46)
• InChIKey: GNQZYQFJQDQPLS-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 163.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde?

The IUPAC name of 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde (CID 171103174) is 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde.

What is the SMILES notation for 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde?

The canonical SMILES for 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde is Nc1ncccc1-c1nc2ccc(-c3cccc(=O)[nH]3)nc2n1-c1ccc(CN2CCN(C(=O)c3ccc(O)c(C=O)c3)CC2)cc1.

What is the InChIKey of 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde?

The InChIKey is GNQZYQFJQDQPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N8O4/c36-32-26(3-2-14-37-32)33-40-29-12-11-28(27-4-1-5-31(46)38-27)39-34(29)43(33)25-9-6-22(7-10-25)20-41-15-17-42(18-16-41)35(47)23-8-13-30(45)24(19-23)21-44/h1-14,19,21,45H,15-18,20H2,(H2,36,37)(H,38,46).

What are the key properties of 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde?

5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde has a molecular weight of 626.68 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[2-(2-amino-3-pyridinyl)-5-(6-oxo-1H-pyridin-2-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carbonyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 171103174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).